2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide

C24H21N3O6S3 — CID 6148417

IUPAC2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C4CCS(=O)(=O)C4)C3=O)c3ccccc32)cc1
InChIInChI=1S/C24H21N3O6S3/c1-33-16-8-6-14(7-9-16)25-19(28)12-26-18-5-3-2-4-17(18)20(22(26)29)21-23(30)27(24(34)35-21)15-10-11-36(31,32)13-15/h2-9,15H,10-13H2,1H3,(H,25,28)/b21-20-
InChIKeyBHGGNGNGWWGHHE-MRCUWXFGSA-N
MW543.65 g/mol
LogP2.44
Rot. Bonds5

About 2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide

2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 6148417) has the molecular formula C24H21N3O6S3 and a molecular weight of 543.65 g/mol. Its IUPAC name is 2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID6148417
Molecular FormulaC24H21N3O6S3
Molecular Weight543.65 g/mol
Exact Mass543.06
IUPAC Name2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C4CCS(=O)(=O)C4)C3=O)c3ccccc32)cc1
InChIInChI=1S/C24H21N3O6S3/c1-33-16-8-6-14(7-9-16)25-19(28)12-26-18-5-3-2-4-17(18)20(22(26)29)21-23(30)27(24(34)35-21)15-10-11-36(31,32)13-15/h2-9,15H,10-13H2,1H3,(H,25,28)/b21-20-
InChIKeyBHGGNGNGWWGHHE-MRCUWXFGSA-N
XLogP2.44
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.65
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 23648355
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CID 666776
2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)-4-methylsulfanylbutanamide
CID 3137674
2-[3'-(4-methoxyphenyl)-2,4'-dioxo-1,2-dihydrospiro[indole-3,2'-[1,3]thiazolidine]-1-yl]-N-(2-phenylethyl)acetamide
CID 16023361
1-(4-fluorobenzyl)-3'-(4-methoxyphenyl)-5-methyl-4'H-spiro[indole-3,2'-[1,3]thiazolidine]-2,4'(1H)-dione 1',1'-dioxide
CID 16024215
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(4-methoxyphenyl)-4-(methylsulfonyl)butanamide
CID 2950000
3'-(4-Methoxyphenyl)spiro[3H-indole-3,2'-thiazolidine]-2,4'-(1H)-dione
CID 2732518
N-(2,4-Dimethoxyphenyl)-2-[(3Z)-3-(3-isopropyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-2-oxo-2,3-dihydro-1H-indol-1-YL]acetamide
CID 2139063
N-Cyclohexyl-2-[3'-(4-methoxyphenyl)-2,4'-dioxo-1,2-dihydrospiro[indole-3,2'-[1,3]thiazolidin]-1-YL]acetamide
CID 16023459
N-(4-methoxyphenyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 658683
3-[(5Z)-5-[1-[2-(4-methoxyanilino)-2-oxoethyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1889464
N-(4-ethoxyphenyl)-2-[3'-(4-fluorophenyl)-2,4'-dioxo-1,2-dihydrospiro[indole-3,2'-[1,3]thiazolidine]-1-yl]acetamide
CID 16023455

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide (CID 6148417) is 2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C4CCS(=O)(=O)C4)C3=O)c3ccccc32)cc1.
What is the InChIKey of 2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is BHGGNGNGWWGHHE-MRCUWXFGSA-N. The full InChI is InChI=1S/C24H21N3O6S3/c1-33-16-8-6-14(7-9-16)25-19(28)12-26-18-5-3-2-4-17(18)20(22(26)29)21-23(30)27(24(34)35-21)15-10-11-36(31,32)13-15/h2-9,15H,10-13H2,1H3,(H,25,28)/b21-20-.
What are the key properties of 2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide?
2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 543.65 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 6148417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).